Displaying publications 1 - 20 of 204 in total

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  1. Usman A, Razak IA, Fun HK, Chantrapromma S, Zhang Y, Xu JH
    Acta Crystallogr C, 2001 Dec;57(Pt 12):1438-40.
    PMID: 11740110
    In the title compound, C25H19NO4, the indole moiety is not completely planar, the heterocyclic ring being distorted very slightly towards a half-chair conformation. The benzoyl and 4-methoxyphenyl substituents are individually almost planar and are in a bisecting and nearly perpendicular configuration, respectively, with respect to the plane of the indole moiety. The molecular and packing structures in the crystal are stabilized by intramolecular and intermolecular C-H...O interactions.
    Matched MeSH terms: Molecular Conformation
  2. Usman A, Razak IA, Fun HK, Chantrapromma S, Zhang Y, Xu JH
    Acta Crystallogr C, 2002 Feb;58(Pt 2):o59-62.
    PMID: 11828108
    In the syn- and anticlinal isomers of the title compound, C(22)H(18)N(2)O(6), the indole moiety is not completely planar, with the pyrrolidine ring being distorted very slightly towards a conformation intermediate between half-chair and envelope. The molecular and packing structures in the crystals of these isomers are stabilized by C-H...O interactions.
    Matched MeSH terms: Molecular Conformation
  3. Usman A, Razak IA, Chantrapromma S, Fun HK, Ray JK, Das Adhikari S, et al.
    Acta Crystallogr C, 2001 Dec;57(Pt 12):1441-2.
    PMID: 11740111
    In the title compound, C20H20FNO5S, the pyrrolidine ring adopts an envelope conformation. The fluorophenyl and thiophene rings are individually planar. The molecular and crystal structures are stabilized by intra- and intermolecular C-H...O interactions.
    Matched MeSH terms: Molecular Conformation
  4. Usman A, Razak IA, Chantrapromma S, Fun HK, Philip V, Sreekanth A, et al.
    Acta Crystallogr C, 2002 Nov;58(Pt 11):o652-4.
    PMID: 12415171
    The title compound, C(16)H(17)N(5)S, is in the thione form and crystallizes with two independent molecules in the asymmetric unit. In both molecules, the pentamethyleneimine five-membered ring adopts an envelope conformation, and in one of the molecules this ring shows positional disorder. The thione S and hydrazine N atoms are in the Z configuration with respect to the C-N bond.
    Matched MeSH terms: Molecular Conformation
  5. Usman A, Fun HK, Li Y, Xu JH
    Acta Crystallogr C, 2003 Jun;59(Pt 6):o308-10.
    PMID: 12794347
    9,10-Diphenyl-9,10-epidioxyanthracene, C(26)H(18)O(2), (I), was accidentally used in a photooxygenation reaction that produced 9,10-dihydro-10,10-dimethoxy-9-phenylanthracen-9-ol, C(22)H(20)O(3), (II). In both compounds, the phenyl rings are approximately orthogonal to the anthracene moiety. The conformation of the anthracene moiety differs as a result of substitution. Intramolecular C-H.O interactions in (I) form two approximately planar S(5) rings in each of the two crystallographically independent molecules. The packing of (I) and (II) consists of molecular dimers stabilized by C-H.O interactions and of molecular chains stabilized by O-H.O interactions, respectively.
    Matched MeSH terms: Molecular Conformation
  6. Usman A, Razak IA, Fun HK, Chantrapromma S, Zhang Y, Xu JH
    Acta Crystallogr C, 2002 May;58(Pt 5):o287-8.
    PMID: 11983994
    In the title compound, C(18)H(13)BrClNO(3), the heterocyclic ring of the indole is distorted from planarity towards an envelope conformation. The orientations of the indole, oxetane, chloro and bromophenyl substituents are conditioned by the sp(3) states of the spiro-junction and the Cl-attached C atoms.
    Matched MeSH terms: Molecular Conformation
  7. Rahima ZA, Abdul Halim SN, How FN
    Acta Crystallogr E Crystallogr Commun, 2015 Sep 1;71(Pt 9):o647.
    PMID: 26396883 DOI: 10.1107/S2056989015014462
    The title compound, C14H19NS2, crystallizes in the thione form with the presence of a C=S bond. The piperidine ring adopts a chair conformation. The dihedral angle between the essentially planar di-thio-carbamate and p-tolyl fragments is 74.46 (10)°.
    Matched MeSH terms: Molecular Conformation
  8. Adam F, Samshuddin S, Shruthi, Narayana B, Ameram N
    Acta Crystallogr E Crystallogr Commun, 2015 Dec 1;71(Pt 12):o1093-4.
    PMID: 26870515 DOI: 10.1107/S2056989015023658
    In the title compound, C18H18N2O2, the pyrazole ring has a twisted conformation on the CH-CH2 bond. The tolyl ring and the 4-meth-oxy-phenyl ring are inclined to the mean plane of the pyrazole ring by 4.40 (9) and 86.22 (9)°, respectively, while the two aromatic rings are inclined to one another by 88.75 (9)°. In the crystal, mol-ecules are linked via bifurcated C-H⋯(O,O) hydrogen bonds and C-H⋯π inter-actions, forming sheets lying parallel to the ab plane.
    Matched MeSH terms: Molecular Conformation
  9. Suhud K, Heng LY, Hasbullah SA, Ahmad M, Kassim MB
    Acta Crystallogr E Crystallogr Commun, 2015 Apr 1;71(Pt 4):o225-6.
    PMID: 26029426 DOI: 10.1107/S2056989015003813
    In the title compound, C13H16N2O2S, the pyrrolidine ring has a twisted conformation on the central -CH2-CH2- bond. Its mean plane is inclined to the 4-meth-oxy-benzoyl ring by 72.79 (15)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds to the same O-atom acceptor, forming chains along [001]. The chains are linked via slipped parallel π-π inter-actions [inter-centroid distance = 3.7578 (13) Å], forming undulating slabs parallel to (100).
    Matched MeSH terms: Molecular Conformation
  10. Usman A, Razak IA, Fun HK, Chantrapromma S, Zhang Y, Xu JH
    Acta Crystallogr C, 2002 Aug;58(Pt 8):o477-9.
    PMID: 12154304
    In the title compounds, C(24)H(17)NO(3), (I), and C(43)H(27)NO(5), (II), the dioxine ring is not planar and tends toward a boat conformation. The oxazoline ring adopts a twisted conformation in molecule (I) but is essentially planar in molecule (II). The configuration of the dioxine-oxazoline system is determined by the sp(3) state of the two shared atoms. The phenanthrene moiety is nearly coplanar with the dioxine ring, while the phenyl ring is perpendicular to the attached oxazole ring. The triclinic unit cell of (II) contains two crystallographically independent molecules related by a pseudo-inversion centre.
    Matched MeSH terms: Molecular Conformation
  11. Razak IA, Usman A, Fun HK, Yamin BM, Keat GW
    Acta Crystallogr C, 2002 Feb;58(Pt 2):m122-3.
    PMID: 11828100
    In the title compound, [SbCl(2)(C(4)H(8)N(2)S)(2)]Cl, the coordination around the Sb atom can be described as distorted pseudo-octahedral. Both rings of the trimethylenethiourea ligands [alternatively 3,4,5,6-tetrahydropyrimidine-2(1H)-thione] adopt an envelope conformation. The molecules are connected into dimers in the ab plane by two intermolecular hydrogen bonds. The dimers are arranged into infinite one-dimensional chains along the a axis as a result of the Cl(-) ions forming intermolecular hydrogen bonds with three NH groups.
    Matched MeSH terms: Molecular Conformation
  12. Abdul-Razak I, Usman A, Fun HK, Yamin BM, Kasim NA
    Acta Crystallogr C, 2002 Mar;58(Pt 3):m162-4.
    PMID: 11870289
    In the title compound, [Fe(C(17)H(14)P)(2)](2)[Sb(4)Cl(16)] x C(2)H(6)O, the Fe atoms lie on inversion centres and the pairs of cyclopentadienyl rings are consequently in a fully staggered conformation. The centrosymmetric anionic clusters formed by [Sb(4)Cl(16)](4-) are surrounded by the cations and are held together by weak C-H...Cl interactions. These formations stack along the a axis to form columns, and the columns are interconnected by another weak C-H...Cl interaction along the b axis.
    Matched MeSH terms: Molecular Conformation
  13. Usman A, Nayar CR, Unnikrishnan PA, Sreeja PB, Prathapachandra Kurup MR, Fun HK
    Acta Crystallogr C, 2002 Dec;58(Pt 12):o724-6.
    PMID: 12466626
    The title molecule, C(13)H(13)N(3)O(3).H(2)O, is in the form of a monohydrated zwitterion. The tetrahydropyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate molecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N-H.O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N-H.O and one O-H.N hydrogen bond, which interconnect the molecular ribbons.
    Matched MeSH terms: Molecular Conformation
  14. Kulkarni AD, Rahman ML, Mohd Yusoff M, Kwong HC, Quah CK
    Acta Crystallogr E Crystallogr Commun, 2015 Nov 1;71(Pt 11):1411-3.
    PMID: 26594522 DOI: 10.1107/S2056989015020101
    The title compound, C23H22FN5S, exists in a trans conformation with respect to the methene C=C and the acyclic N=C bonds. The 1,2,4-triazole-5(4H)-thione ring makes dihedral angles of 88.66 (9) and 84.51 (10)°, respectively, with the indole and benzene rings. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via C-H⋯π inter-actions, forming chains along [1-10]. The chains are linked via π-π inter-actions involving inversion-related triazole rings [centroid-centroid distance = 3.4340 (13) Å], forming layers parallel to the ab plane.
    Matched MeSH terms: Molecular Conformation
  15. Tan YS, Yeo CI, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2015 Aug 1;71(Pt 8):886-9.
    PMID: 26396747 DOI: 10.1107/S2056989015012682
    The title compound, [Fe(C17H14PS)2], is a second monoclinic polymorph (P21/c, with Z' = 1) of the previously reported monoclinic (C2/c, with Z' = 1/2) form [Fang et al. (1995 ▸). Polyhedron, 14, 2403-2409]. In the new form, the S atoms lie to the same side of the mol-ecule with the pseudo S-P⋯P-S torsion angle being -53.09 (3)°. By contrast to this almost syn disposition, in the C2/c polymorph, the Fe atom lies on a centre of inversion so that the S atoms are strictly anti, with a pseudo-S-P⋯P-S torsion angle of 180°. The significant difference in mol-ecular conformation between the two forms does not result in major perturbations in the P=S bond lengths nor in the distorted tetra-hedral geometries about the P atoms. The crystal packing of the new monoclinic polymorph features weak Cp-C-H⋯π(phen-yl) inter-actions consolidating linear supra-molecular chains along the a axis. These pack with no directional inter-actions between them.
    Matched MeSH terms: Molecular Conformation
  16. Jotani MM, Gajera NN, Patel MC, Sung HH, Tiekink ER
    Acta Crystallogr E Crystallogr Commun, 2015 Oct 1;71(Pt 10):1121-4.
    PMID: 26594387 DOI: 10.1107/S2056989015016023
    The title compound, C17H15N3O2, is a monoclinic polymorph (P21/c with Z' = 1) of the previously reported triclinic (P-1 with Z' = 2) form [Gajera et al. (2013 ▸). Acta Cryst. E69, o736-o737]. The mol-ecule in the monoclinic polymorph features a central pyrazolyl ring with an N-bound p-tolyl group and a C-bound 1,3-benzodioxolyl fused-ring system on either side of the C atom bearing the amino group. The dihedral angles between the central ring and the N- and C-bound rings are 50.06 (5) and 27.27 (5)°, respectively. The angle between the pendent rings is 77.31 (4)°, indicating the mol-ecule has a twisted conformation. The five-membered dioxolyl ring has an envelope conformation with the methyl-ene C atom being the flap. The relative disposition of the amino and dioxolyl substituents is syn. One of the independent mol-ecules in the triclinic form has a similar syn disposition but the other has an anti arrangement of these substituents. In the crystal structure of the monoclinic form, mol-ecules assemble into supra-molecular helical chains via amino-pyrazolyl N-H⋯N hydrogen bonds. These are linked into layers via C-H⋯π inter-actions, and layers stack along the a axis with no specific inter-actions between them.
    Matched MeSH terms: Molecular Conformation
  17. Adam F, Smitha K, Charishma SP, Samshuddin S, Ameram N
    Acta Crystallogr E Crystallogr Commun, 2015 Dec 1;71(Pt 12):o1095-6.
    PMID: 26870516 DOI: 10.1107/S2056989015024792
    The title compound, C20H20N2O, was studied as a part of our work on pyrazoline derivatives. It represents a trans-isomer. The central pyrazoline ring adopts an envelope conformation with the asymmetric C atom having the largest deviation of 0.107 (1) Å from the mean plane. It forms dihedral angles of 6.2 (1) and 86.4 (1)° with the adjacent p-tolyl and styrene groups, respectively. In the crystal, C-H⋯O inter-actions link mol-ecules into infinite chains along the c axis.
    Matched MeSH terms: Molecular Conformation
  18. Zukerman-Schpector J, Prado KE, Name LL, Cella R, Jotani MM, Tiekink ERT
    Acta Crystallogr E Crystallogr Commun, 2017 Jun 01;73(Pt 6):918-924.
    PMID: 28638659 DOI: 10.1107/S2056989017007605
    The title organoselenium compound, C19H13ClO3Se {systematic name: 2-[(4-chloro-phen-yl)selan-yl]-2H,3H,4H,5H,6H-naphtho-[1,2-b]pyran-5,6-dione}, has the substituted 2-pyranyl ring in a half-chair conformation with the methyl-ene-C atom bound to the methine-C atom being the flap atom. The dihedral angle between the two aromatic regions of the mol-ecule is 9.96 (9)° and indicates a step-like conformation. An intra-molecular Se⋯O inter-action of 2.8122 (13) Å is noted. In the crystal, π-π contacts between naphthyl rings [inter-centroid distance = 3.7213 (12) Å] and between naphthyl and chloro-benzene rings [inter-centroid distance = 3.7715 (13) Å], along with C-Cl⋯π(chloro-benzene) contacts, lead to supra-molecular layers parallel to the ab plane, which are connected into a three-dimensional architecture via methyl-ene-C-H⋯O(carbon-yl) inter-actions. The contributions of these and other weak contacts to the Hirshfeld surface is described.
    Matched MeSH terms: Molecular Conformation
  19. Zukerman-Schpector J, Cunha R, Omori ÁT, Sousa Madureira L, Tiekink ERT
    Acta Crystallogr E Crystallogr Commun, 2017 Apr 01;73(Pt 4):564-568.
    PMID: 28435722 DOI: 10.1107/S2056989017003887
    Two independent mol-ecules comprise the asymmetric unit in the title benzoxatellurole compound, C12H17ClOTe. The mol-ecules, with the same chirality at the methine C atom, are connected into a loosely associated dimer by Te⋯O inter-actions, leading to a {⋯Te-O}2 core. The resultant C2ClO2 donor set approximates a square pyramid with the lone pair of electrons projected to occupy a position trans to the n-butyl substituent. Inter-estingly, the Te(IV) atoms exhibit opposite chirality. The major difference between the independent mol-ecules relates to the conformation of the five-membered chelate rings, which is an envelope with the O atom being the flap, in one mol-ecule and is twisted about the O-C(methine) bond in the other. No directional inter-molecular inter-actions are noted in the mol-ecular packing beyond the aforementioned Te⋯O secondary bonding. The analysis of the Hirshfeld surface reveals the dominance of H⋯H contacts, i.e. contributing about 70% to the overall surface, and clearly differentiates the immediate crystalline environments of the two independent mol-ecules in terms of both H⋯H and H⋯Cl/Cl⋯H contacts.
    Matched MeSH terms: Molecular Conformation
  20. Yusof ENM, Tahir MIM, Ravoof TBSA, Tan SL, Tiekink ERT
    Acta Crystallogr E Crystallogr Commun, 2017 Apr 01;73(Pt 4):543-549.
    PMID: 28435717 DOI: 10.1107/S2056989017003991
    The title di-thio-carbazate ester (I), C18H18N2S2 [systematic name: (E)-4-methyl-benzyl 2-[(E)-3-phenyl-allyl-idene]hydrazinecarbodi-thio-ate, comprises an almost planar central CN2S2 residue [r.m.s. deviation = 0.0131 Å]. The methyl-ene(tolyl-4) group forms a dihedral angle of 72.25 (4)° with the best plane through the remaining non-hydrogen atoms [r.m.s. deviation = 0.0586 Å] so the mol-ecule approximates mirror symmetry with the 4-tolyl group bis-ected by the plane. The configuration about both double bonds in the N-N=C-C=C chain is E; the chain has an all trans conformation. In the crystal, eight-membered centrosymmetric thio-amide synthons, {⋯HNCS}2, are formed via N-H⋯S(thione) hydrogen bonds. Connections between the dimers via C-H⋯π inter-actions lead to a three-dimensional architecture. A Hirshfeld surface analysis shows that (I) possesses an inter-action profile similar to that of a closely related analogue with an S-bound benzyl substituent, (II). Computational chemistry indicates the dimeric species of (II) connected via N-H⋯S hydrogen bonds is about 0.94 kcal mol(-1) more stable than that in (I).
    Matched MeSH terms: Molecular Conformation
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